Molecule Type | heteromolecule |
Residue Name (RNME) | YLY2 |
Formula | C21H24ClN2O4S |
IUPAC InChI Key | SRDOCCNXQHRGEX-UXHICEINSA-N |
IUPAC InChI | InChI=1S/C21H24ClN2O4S/c1-13(25)28-19-20(14-4-7-16(27-3)8-5-14)29-18-12-15(22)6-9-17(18)24(21(19)26)11-10-23-2/h4-9,12,19-20H,10-11,23H2,1-3H3/t19-,20+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH2]CCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2c1ccc(c2)Cl)c1ccc(cc1)OC |
Number of atoms | 53 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 306658 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 9:07:47 (hh:mm:ss) |
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